2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid

C10H22O6S2 — CID 123970251

IUPAC2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid
SMILESCCC(C)(C)C(CS(=O)(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C10H22O6S2/c1-5-10(3,4)9(7-18(14,15)16)8(2)6-17(11,12)13/h8-9H,5-7H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyDSGOGYKEIARDND-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.45
Rot. Bonds7

About 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid

2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid (PubChem CID 123970251) has the molecular formula C10H22O6S2 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid
PubChem CID123970251
Molecular FormulaC10H22O6S2
Molecular Weight302.41 g/mol
Exact Mass302.09
IUPAC Name2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid
SMILESCCC(C)(C)C(CS(=O)(=O)O)C(C)CS(=O)(=O)O
InChIInChI=1S/C10H22O6S2/c1-5-10(3,4)9(7-18(14,15)16)8(2)6-17(11,12)13/h8-9H,5-7H2,1-4H3,(H,11,12,13)(H,14,15,16)
InChIKeyDSGOGYKEIARDND-UHFFFAOYSA-N
XLogP1.45
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid?
The IUPAC name of 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid (CID 123970251) is 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid.
What is the SMILES notation for 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid?
The canonical SMILES for 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid is CCC(C)(C)C(CS(=O)(=O)O)C(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid?
The InChIKey is DSGOGYKEIARDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O6S2/c1-5-10(3,4)9(7-18(14,15)16)8(2)6-17(11,12)13/h8-9H,5-7H2,1-4H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid?
2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid has a molecular weight of 302.41 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylbutan-2-yl)butane-1,4-disulfonic acid is sourced from PubChem (CID 123970251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).